Differential many-body effects for initial and core ionic states: impact on XPS spectra Paul S. BagusCarmen SousaFrancesc Illas Regular Article 19 April 2019 Article: 61
Understanding the sequence of the electronic flow along the HCN/CNH isomerization within a bonding evolution theory quantum topological framework Eduardo ChamorroYolanda PradoElizabeth Rincón Regular Article 19 April 2019 Article: 60
Role of intramolecular hydrogen bonds and electron withdrawing groups in the acidity of aldimines and ketimines: a density functional theory study Fernando Aguilar-GalindoAna María TuñónSergio Díaz-Tendero Regular Article 17 April 2019 Article: 59
Physicochemical properties of the three-cavity form of calix[n = 4, 6, 8]aren molecules: DFT investigation B. GassoumiM. ChaabeneR. Ben Chaabane Feature Article 15 April 2019 Article: 58
B-doped C3N monolayer: a robust catalyst for oxidation of carbon monoxide Mehdi D. EsrafiliSafa Heydari Regular Article 13 April 2019 Article: 57
Ab initio calculations of electronic structure of the BaCs molecule: adiabatic potential energy curves, spectroscopic constants, spin–orbit effect and permanent and transition electric dipole moments H. LadjimiM. FarjallahH. Berriche Regular Article 13 April 2019 Article: 56
Exploration of tautomerizations of succinimide and maleimide assisted by ammonia and methanol: a theoretical perspective Subhendu SarkarTamalika AshAbhijit K. Das Regular Article 13 April 2019 Article: 55
The complexation reaction of oxotitanium(IV) tetraphenylporphyrin with benzoyl peroxide: a DFT study Anna K. Friesen Regular Article 10 April 2019 Article: 54
Enhanced luminescence efficiency of structurally tailored new coumarin-based heterocyclic organic materials: a DFT/TD-DFT study Antony Paulraj BellaRajadurai Vijay SolomonJohnson Princy Merlin Regular Article 10 April 2019 Article: 53
QTAIM method for accelerated prediction of band gaps in perovskites Maria A. SyzgantsevaOlga A. Syzgantseva Regular Article 10 April 2019 Article: 52
Structural, bonding, and superhalogen properties of Au4X 4 −/0 (X = F, Cl, Br, and I) clusters Sheng-Jie LuLi-Shun WuFeng Lin Regular Article 06 April 2019 Article: 51
Comparative studies on the effect of CB[8] on the charge transfer interaction Fangfang ZhouJinshu WangHongjing Zhang Regular Article 05 April 2019 Article: 50
Elastic, piezoelectric and thermal properties of zinc-blende AlN under pressure Salah DaoudNadir Bouarissa Regular Article 03 April 2019 Article: 49
Exploring the structural and electronic properties of double-Fe atom-doped Si20 cluster by quantum chemical calculations Sheng-Jie Lu Regular Article 27 March 2019 Article: 48
